27X
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C01 | C02 | sing | 1.39Å | 1.39Å | Aromatic |
| C01 | C06 | doub | 1.46Å | 1.43Å | Aromatic |
| C01 | N15 | sing | 1.39Å | 1.37Å | |
| C02 | C03 | doub | 1.40Å | 1.44Å | Aromatic |
| C03 | C04 | sing | 1.39Å | 1.40Å | Aromatic |
| C03 | N16 | sing | 1.39Å | 1.40Å | |
| C04 | C05 | doub | 1.38Å | 1.43Å | Aromatic |
| C04 | N07 | sing | 1.39Å | 1.43Å | |
| C05 | C06 | sing | 1.44Å | 1.40Å | Aromatic |
| C05 | C09 | sing | 1.45Å | 1.41Å | Aromatic |
| C06 | N12 | sing | 1.32Å | 1.36Å | Aromatic |
| N07 | C08 | sing | 1.36Å | 1.38Å | |
| N07 | C13 | sing | 1.46Å | 1.46Å | |
| C08 | C09 | sing | 1.46Å | 1.48Å | |
| C08 | O10 | doub | 1.22Å | 1.24Å | |
| C09 | C11 | doub | 1.38Å | 1.38Å | Aromatic |
| C11 | C14 | sing | 1.41Å | 1.44Å | Aromatic |
| N12 | C14 | doub | 1.33Å | 1.34Å | Aromatic |
| C14 | C17 | sing | 1.48Å | 1.52Å | |
| C17 | O18 | doub | 1.21Å | 1.23Å | |
| C17 | O19 | sing | 1.35Å | 1.37Å | |
| O19 | C20 | sing | 1.45Å | 1.40Å | |
| C02 | H02 | sing | 1.08Å | 1.08Å | |
| N15 | H151 | sing | 0.97Å | 1.00Å | |
| N15 | H152 | sing | 0.97Å | 1.00Å | |
| N16 | H161 | sing | 0.97Å | 1.00Å | |
| N16 | H162 | sing | 0.97Å | 1.00Å | |
| C13 | H131 | sing | 1.09Å | 1.10Å | |
| C13 | H132 | sing | 1.09Å | 1.10Å | |
| C13 | H133 | sing | 1.09Å | 1.10Å | |
| C11 | H11 | sing | 1.08Å | 1.08Å | |
| C20 | H201 | sing | 1.09Å | 1.10Å | |
| C20 | H202 | sing | 1.09Å | 1.10Å | |
| C20 | H203 | sing | 1.09Å | 1.10Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C02 | C01 | C06 | 121.5° | 117.3° |
| C02 | C01 | N15 | 121.8° | 121.3° |
| C01 | C02 | C03 | 123.4° | 124.0° |
| C01 | C02 | H02 | 118.3° | 118.0° |
| C06 | C01 | N15 | 116.8° | 121.3° |
| C01 | C06 | C05 | 113.9° | 115.5° |
| C01 | C06 | N12 | 127.2° | 127.4° |
| C01 | N15 | H151 | 109.5° | 119.9° |
| C01 | N15 | H152 | 109.5° | 120.0° |
| C02 | C03 | C04 | 116.3° | 121.2° |
| C02 | C03 | N16 | 120.0° | 119.4° |
| C03 | C02 | H02 | 118.3° | 118.0° |
| C04 | C03 | N16 | 123.7° | 119.4° |
| C03 | C04 | C05 | 118.4° | 115.9° |
| C03 | C04 | N07 | 138.6° | 137.4° |
| C03 | N16 | H161 | 109.5° | 120.0° |
| C03 | N16 | H162 | 109.5° | 120.0° |
| C05 | C04 | N07 | 103.0° | 106.7° |
| C04 | C05 | C06 | 126.5° | 126.1° |
| C04 | C05 | C09 | 111.8° | 110.7° |
| C04 | N07 | C08 | 113.8° | 111.3° |
| C04 | N07 | C13 | 122.9° | 124.4° |
| C06 | C05 | C09 | 121.7° | 123.2° |
| C05 | C06 | N12 | 118.9° | 117.2° |
| C05 | C09 | C08 | 106.2° | 103.2° |
| C05 | C09 | C11 | 118.9° | 114.6° |
| C06 | N12 | C14 | 120.5° | 120.8° |
| C08 | N07 | C13 | 123.3° | 124.3° |
| N07 | C08 | C09 | 105.2° | 108.2° |
| N07 | C08 | O10 | 126.6° | 125.9° |
| N07 | C13 | H131 | 109.5° | 109.5° |
| N07 | C13 | H132 | 109.5° | 109.5° |
| N07 | C13 | H133 | 109.5° | 109.5° |
| C09 | C08 | O10 | 128.2° | 125.9° |
| C08 | C09 | C11 | 134.9° | 142.2° |
| C09 | C11 | C14 | 116.9° | 118.8° |
| C09 | C11 | H11 | 121.5° | 120.5° |
| C11 | C14 | N12 | 123.0° | 125.3° |
| C11 | C14 | C17 | 121.2° | 117.4° |
| C14 | C11 | H11 | 121.5° | 120.6° |
| N12 | C14 | C17 | 115.8° | 117.3° |
| C14 | C17 | O18 | 114.9° | 120.0° |
| C14 | C17 | O19 | 128.3° | 120.0° |
| O18 | C17 | O19 | 116.7° | 120.0° |
| C17 | O19 | C20 | 120.1° | 117.0° |
| O19 | C20 | H201 | 109.5° | 109.5° |
| O19 | C20 | H202 | 109.5° | 109.5° |
| O19 | C20 | H203 | 109.4° | 109.4° |
| H151 | N15 | H152 | 109.5° | 120.1° |
| H161 | N16 | H162 | 109.5° | 119.9° |
| H131 | C13 | H132 | 109.5° | 109.5° |
| H131 | C13 | H133 | 109.4° | 109.4° |
| H132 | C13 | H133 | 109.5° | 109.5° |
| H201 | C20 | H202 | 109.5° | 109.5° |
| H201 | C20 | H203 | 109.5° | 109.5° |
| H202 | C20 | H203 | 109.5° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C02 | C01 | C06 | N15 | 179.5° | 179.8° |
| C01 | C02 | C03 | H02 | 180.0° | 180.0° |
| C01 | C02 | C03 | C04 | 0.1° | 0.0° |
| C01 | C02 | C03 | N16 | 179.8° | 180.0° |
| C02 | C01 | C06 | C05 | 0.3° | 0.0° |
| C02 | C01 | C06 | N12 | 179.3° | 180.0° |
| C02 | C01 | N15 | H151 | 180.0° | 0.0° |
| C02 | C01 | N15 | H152 | 60.0° | 180.0° |
| C06 | C01 | C02 | C03 | 0.0° | 0.0° |
| C01 | C06 | C05 | C04 | 0.4° | 0.1° |
| C01 | C06 | C05 | N12 | 179.6° | 180.0° |
| C01 | C06 | C05 | C09 | 179.7° | 180.0° |
| C01 | C06 | N12 | C14 | 179.9° | 180.0° |
| C06 | C01 | C02 | H02 | 180.0° | 179.9° |
| C06 | C01 | N15 | H151 | 0.5° | 179.8° |
| C06 | C01 | N15 | H152 | 119.5° | 0.3° |
| N15 | C01 | C02 | C03 | 179.5° | 179.7° |
| N15 | C01 | C06 | C05 | 179.7° | 179.7° |
| N15 | C01 | C06 | N12 | 0.2° | 0.2° |
| N15 | C01 | C02 | H02 | 0.5° | 0.3° |
| C01 | N15 | H151 | H152 | 120.0° | 179.9° |
| C02 | C03 | C04 | N16 | 179.7° | 180.0° |
| C02 | C03 | C04 | C05 | 0.0° | 0.0° |
| C02 | C03 | C04 | N07 | 179.6° | 179.9° |
| C02 | C03 | N16 | H161 | 180.0° | 7.1° |
| C02 | C03 | N16 | H162 | 60.0° | 173.0° |
| C03 | C04 | C05 | N07 | 179.7° | 179.9° |
| C03 | C04 | C05 | C06 | 0.3° | 0.1° |
| C03 | C04 | C05 | C09 | 179.7° | 180.0° |
| C03 | C04 | N07 | C08 | 179.6° | 179.9° |
| C03 | C04 | N07 | C13 | 0.2° | 0.2° |
| C04 | C03 | C02 | H02 | 179.9° | 179.9° |
| C04 | C03 | N16 | H161 | 0.3° | 172.9° |
| C04 | C03 | N16 | H162 | 119.8° | 7.1° |
| N16 | C03 | C04 | C05 | 179.7° | 180.0° |
| N16 | C03 | C04 | N07 | 0.1° | 0.1° |
| N16 | C03 | C02 | H02 | 0.1° | 0.0° |
| C03 | N16 | H161 | H162 | 120.0° | 180.0° |
| C04 | C05 | C06 | C09 | 179.4° | 180.0° |
| C04 | C05 | C06 | N12 | 179.2° | 180.0° |
| C05 | C04 | N07 | C08 | 0.7° | 0.0° |
| C05 | C04 | N07 | C13 | 179.9° | 179.9° |
| C04 | C05 | C09 | C08 | 0.3° | 0.0° |
| C04 | C05 | C09 | C11 | 179.9° | 180.0° |
| N07 | C04 | C05 | C06 | 180.0° | 180.0° |
| N07 | C04 | C05 | C09 | 0.6° | 0.0° |
| C04 | N07 | C08 | C13 | 179.4° | 179.9° |
| C04 | N07 | C08 | C09 | 0.6° | 0.0° |
| C04 | N07 | C08 | O10 | 179.5° | 179.9° |
| C04 | N07 | C13 | H131 | 180.0° | 84.3° |
| C04 | N07 | C13 | H132 | 60.0° | 155.7° |
| C04 | N07 | C13 | H133 | 60.0° | 35.7° |
| C06 | C05 | C09 | C08 | 179.7° | 180.0° |
| C06 | C05 | C09 | C11 | 0.4° | 0.0° |
| C05 | C06 | N12 | C14 | 0.6° | 0.1° |
| C09 | C05 | C06 | N12 | 0.2° | 0.0° |
| C05 | C09 | C08 | N07 | 0.2° | 0.0° |
| C05 | C09 | C08 | C11 | 179.9° | 180.0° |
| C05 | C09 | C08 | O10 | 179.9° | 180.0° |
| C05 | C09 | C11 | C14 | 0.6° | 0.0° |
| C05 | C09 | C11 | H11 | 179.4° | 180.0° |
| C06 | N12 | C14 | C11 | 0.4° | 0.2° |
| C06 | N12 | C14 | C17 | 179.7° | 179.9° |
| N07 | C08 | C09 | O10 | 179.9° | 180.0° |
| N07 | C08 | C09 | C11 | 179.7° | 180.0° |
| C08 | N07 | C13 | H131 | 0.6° | 95.8° |
| C08 | N07 | C13 | H132 | 120.6° | 24.2° |
| C08 | N07 | C13 | H133 | 119.3° | 144.2° |
| C13 | N07 | C08 | C09 | 180.0° | 179.9° |
| C13 | N07 | C08 | O10 | 0.1° | 0.0° |
| N07 | C13 | H131 | H132 | 120.0° | 120.0° |
| N07 | C13 | H131 | H133 | 120.0° | 120.0° |
| N07 | C13 | H132 | H133 | 120.0° | 120.1° |
| C08 | C09 | C11 | C14 | 179.5° | 180.0° |
| C08 | C09 | C11 | H11 | 0.4° | 0.0° |
| O10 | C08 | C09 | C11 | 0.3° | 0.0° |
| C09 | C11 | C14 | H11 | 180.0° | 180.0° |
| C09 | C11 | C14 | N12 | 0.2° | 0.1° |
| C09 | C11 | C14 | C17 | 179.7° | 180.0° |
| C11 | C14 | N12 | C17 | 179.9° | 179.9° |
| C11 | C14 | C17 | O18 | 122.3° | 0.1° |
| C11 | C14 | C17 | O19 | 62.0° | 180.0° |
| N12 | C14 | C17 | O18 | 57.7° | 179.9° |
| N12 | C14 | C17 | O19 | 118.1° | 0.1° |
| N12 | C14 | C11 | H11 | 179.8° | 179.9° |
| C14 | C17 | O18 | O19 | 176.3° | 179.9° |
| C14 | C17 | O19 | C20 | 122.3° | 180.0° |
| C17 | C14 | C11 | H11 | 0.3° | 0.0° |
| O18 | C17 | O19 | C20 | 53.4° | 0.0° |
| C17 | O19 | C20 | H201 | 180.0° | 60.0° |
| C17 | O19 | C20 | H202 | 60.0° | 180.0° |
| C17 | O19 | C20 | H203 | 60.0° | 60.0° |
| O19 | C20 | H201 | H202 | 120.0° | 120.0° |
| O19 | C20 | H201 | H203 | 120.0° | 120.0° |
| O19 | C20 | H202 | H203 | 120.0° | 120.0° |
| H131 | C13 | H132 | H133 | 119.9° | 119.9° |
| H201 | C20 | H202 | H203 | 120.0° | 120.0° |
